| CAS Number | 99523-16-7 |
| Catalog Number | AG01EIRT(AGN-PC-00EUIV) |
| Chemical Name | 1,4-dimethyl 2-bromo-2-(bromomethyl)butanedioate |
| IUPAC Name | dimethyl 2-bromo-2-(bromomethyl)butanedioate |
| InChI | InChI=1S/C7H10Br2O4/c1-12-5(10)3-7(9,4-8)6(11)13-2/h3-4H2,1-2H3 |
| InChI Key | NVLKUHRSYHVQPD-UHFFFAOYSA-N |
| MDL Number | MFCD31667857 |
| Molecular Formula | C7H10Br2O4 |
| Molecular Weight | 317.9599 |
| SMILES | COC(CC(C(OC)=O)(CBr)Br)=O |
| Synonyms | 99523-16-7,
SCHEMBL11118876,
1,4-DIMETHYL 2-BROMO-2-(BROMOMETHYL)BUTANEDIOATE,
CID11723373,
Butanedioicacid,2-bromo-2- -,dimethylester,
Dimethyl 2-bromo-2-(bromomethyl)butanedioate,
Butanedioic acid, 2-bromo-2-(bromomethyl)-, dimethyl ester (9CI),
|
| Complexity | 207 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.893g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 317.961g/mol |
| Monoisotopic Mass | 315.895g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number